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Rb2LiGeAs2

Alexandria ALEX

Alex-ID: agm004754753 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Rb2LiGeAs2
Alex-ID
agm004754753
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
346.84
ų
晶胞参数 a
6.6063
Å
晶胞参数 b
6.6168
Å
晶胞参数 c
9.2094
Å
α 角
111.05
°
β 角
111.02
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2LiGeAs2
Rb
4.00 · 33.3%
Li
2.00 · 16.7%
Ge
2.00 · 16.7%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0443
eV/atom
形成能
-0.4108
eV/atom
校正后总能量
-40.4601
eV
原始总能量
-40.4601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1647
eV
费米能级态密度
3.9865
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_34_spg72

分解产物

Rb5GeAs3 Li3As Rb2GeAs2 RbGe

计算时间

2022-07-11 08:16:12.387534

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004754753).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004754753
data_agm004754753
_cell_length_a     6.60625
_cell_length_b     6.61677
_cell_length_c     9.20943
_cell_angle_alpha  111.05344
_cell_angle_beta   111.01840
_cell_angle_gamma  90.00000
_cell_volume       346.83669
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.40757 0.17037 0.34074 1.00000
  Rb2 Rb 0.59243 0.82963 0.65926 1.00000
  Rb3 Rb 0.06682 0.32963 0.65926 1.00000
  Rb4 Rb 0.93318 0.67037 0.34074 1.00000
  Li1 Li 0.00000 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  Ge1 Ge 0.50000 0.75000 0.00000 1.00000
  Ge2 Ge 0.50000 0.25000 0.00000 1.00000
  As1 As 0.82223 0.08686 0.17372 1.00000
  As2 As 0.35150 0.58686 0.17372 1.00000
  As3 As 0.64850 0.41314 0.82628 1.00000
  As4 As 0.17777 0.91314 0.82628 1.00000
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